Hi all, I think I'm having a problem with the water models. Clearly ther are differences in these tip3p models. I can rename the ffamber_tip3p files to overwrite existing tip3p files. I don't want to do that because I want the option of choosing the amber ones at run-time. pdb2gmx does not accept a request for -water ffamber_tip3p or -water amber_tip3p
Are these the only options I can use? -water enum spc Water model to use: with GROMOS we recommend SPC, with OPLS, TIP4P: spc, spce, tip3p, tip4p, tip5p or f3c $ ls -l *tip3* *spc* -rwx------+ 1 jshultz None 1377 Mar 17 11:22 Copy of tip3p.itp -rwx------+ 1 jshultz None 106028 Feb 27 18:46 ffamber_tip3p.gro -rwx------+ 1 jshultz None 638 Feb 27 18:46 ffamber_tip3p.itp -rwx------+ 1 jshultz None 638 Feb 27 18:46 ffamber_tip3p_heavy.itp -rwx------+ 1 jshultz None 36 Mar 17 11:21 flexspc.itp -rwx------+ 1 jshultz None 37 Mar 17 11:22 flexspce.itp -rwx------+ 1 jshultz None 1402 Mar 17 11:22 spc.itp -rwx------+ 1 jshultz None 29266 Mar 24 07:40 spc216.gro -rwx------+ 1 jshultz None 1142 Mar 17 11:22 spce.itp -rwx------+ 1 jshultz None 106028 Feb 27 18:46 tip3p.gro -rwx------+ 1 jshultz None 1377 Mar 24 07:40 tip3p.itp -- Jack http://www.facebook.com/home.php#/profile.php?id=832713248 http://hydrogenathome.org _______________________________________________ gmx-users mailing list gmx-users@gromacs.org http://www.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. Can't post? Read http://www.gromacs.org/mailing_lists/users.php
